Materials Data on Cr2S3 by Materials Project

Abstract

Cr2S3 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are three shorter (2.37 Å) and three longer (2.43 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.38 Å) and three longer (2.41 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.38 Å) and three longer (2.42 Å) Cr–S bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Cr–S bond lengths are 2.40 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–S bond lengths are 2.38 Å. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.38 Å) and three longer (2.39 Å) Cr–S bond lengths. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Cr–S bond lengths are 2.38 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.41 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.